Linked Life Data

19434823

Source:http://linkedlifedata.com/resource/pubmed/id/19434823

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2009-5-12
pubmed:abstractText
Neighborhood behavior describes the extent to which small structural changes defined by a molecular descriptor are likely to lead to small property changes. This study evaluates two methods for the quantification of neighborhood behavior: the optimal diagonal method of Patterson et al. and the optimality criterion method of Horvath and Jeandenans. The methods are evaluated using twelve different types of fingerprint (both 2D and 3D) with screening data derived from several lead optimization projects at GlaxoSmithKline. The principal focus of the work is the design of chemical arrays during lead optimization, and the study hence considers not only biological activity but also important drug properties such as metabolic stability, permeability, and lipophilicity. Evidence is provided to suggest that the optimality criterion method may provide a better quantitative description of neighborhood behavior than the optimal diagonal method.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1549-9596
pubmed:author
pubmed:issnType
Print
pubmed:volume
49
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
195-208
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Analysis of neighborhood behavior in lead optimization and array design.
pubmed:affiliation
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, United Kingdom.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't